Information card for entry 4022382

Structure parameters

• Formula: C34 H31 Cl2 N O10.31 S2
• Calculated formula: C34 H31 Cl1.997 N O10.305 S2
• SMILES: [S+]1(c2c(Oc3c1cccc3)cccc2)[C@@H]1[C@@H]([S+]2c3c(Oc4c2cccc4)cccc3)CC/C=C\CC1.CC#N.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[S+]1(c2c(Oc3c1cccc3)cccc2)[C@H]1[C@H]([S+]2c3c(Oc4c2cccc4)cccc3)CC/C=C\CC1.CC#N.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Adducts of Phenoxathiin and Thianthrene Cation Radicals with Alkenes and Cycloalkenes
• Authors of publication: Henry J. Shine; Bingjun Zhao; Ding-Quan Qian; John N. Marx; Ilse Y. Guzmán-Jiménez; John H. Thurston; T. Ould-Ely; Kenton H. Whitmire
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 8910 - 8917
• a: 9.3351 ± 0.0019 Å
• b: 16.983 ± 0.003 Å
• c: 21.505 ± 0.004 Å
• α: 90°
• β: 99.85 ± 0.03°
• γ: 90°
• Cell volume: 3359.2 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No